1H, 13C NMR and nJCH coupling constants investigation of 4-Phenylpyridine: A combined experimental and theoretical study

Abstract

Abstract Proton coupled and uncoupled 13C, 1H, DEPT, COSY and HETCOR NMR spectra of 4-Phenylpyridine (4-Phpy) have been reported for the first time except for its 1H NMR spectrum. In order to provide a precise structural elucidation for carbon atoms those have very close chemical shifts to each other, the magnitude of nJCH ( n = 1 , 2 , 3 ) coupling constants of 4-Phpy (C11H9N) have also been investigated. 13C, 1H NMR chemical shifts and 1–3JCH coupling constants of 4-Phpy have been calculated by means of B3LYP density functional method with 6-311++G( d , p ) basis set. Moreover, the optimized parameters (bond lengths, bond and torsion angles) of 4-Phpy have been calculated with B3LYP at 6-31G(d) level in methanol ( e = 32.63 ). Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.